GENERAL INFO

Title: 000213930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24F2N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1197.50988431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7255 2.1691 3.4761 4.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5170 -145.7449 -155.5100 -0.5766 -5.5162 1.6828

JOB |

Energies

Energy Value Units
SCF Done: -1197.50997392 Eh
Zero-point correction 0.406252 Eh
Thermal correction to Energy 0.430239 Eh
Thermal correction to Enthalpy 0.431183 Eh
Thermal correction to Gibbs Free Energy 0.346971 Eh
Sum of electronic and zero-point Energies -1197.103722 Eh
Sum of electronic and thermal Energies -1197.079735 Eh
Sum of electronic and thermal Enthalpies -1197.078791 Eh
Sum of electronic and thermal Free Energies -1197.163003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8394 1.5074 3.7861 4.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7762 -147.0692 -154.5747 0.2622 -4.3086 2.7035

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